Abstract
Understanding and quantifying mass-transport properties in multicomponent alloys poses the issues of (1) harvesting the atomic scale data, (2) setting up and solving a complex mathematical problem, and (3) identifying the underlying physics. This Rapid Communication demonstrates that the kinetic cluster expansion formalism associated with the open-source code kineclue provides the means to solve the last two issues. The efficiency of this framework is illustrated on the study of the temperature-composition dependence of the flux coupling properties in Fe(C), Fe(O), and Fe(C,O) alloys, with a particular emphasis on the synergetic effects between alloying elements.
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